(1-Methyl-1H-tetrazolo[5,1-a]isoindol-5-yl)-(4-nitro-phenyl)-methanone | 627034-25-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1-Methyl-1H-tetrazolo[5,1-a]isoindol-5-yl)-(4-nitro-phenyl)-methanone
• 英文别名: 1-Methyl-5-(4-nitrobenzoyl)-1H-tetrazolo[5,1-a]isoindole；(1-methyltetrazolo[5,1-a]isoindol-5-yl)-(4-nitrophenyl)methanone
• CAS: 627034-25-7
• 化学式: C₁₆H₁₁N₅O₃
• 分子量: 321.295
• InChiKey: PNDFPOBBACDKSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  98
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-硝基苯甲酰氯 、 1-methyl-5H-tetrazolo[5,1-a]isoindolium perchlorate 在 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 1.0h， 生成 (1-Methyl-1H-tetrazolo[5,1-a]isoindol-5-yl)-(4-nitro-phenyl)-methanone
  参考文献：
  名称：

  IR spectroscopic study of the reactivity of aromatic 5-acyltetrazoloisoindoles

  摘要：

  An IR study of the 5-acyl tetrazoloisoindoles solvent sensitive bands permit to assign the bands associated to the valence mode of the C=O bond in the 1700-1500 cm(-1) area. This provides an explanation of the unusual stability of these newly synthesised compounds. Moreover, in air exposed solutions we observe the formation of unique degradation products. A mechanism for their formation and their probable structure was proposed with the help of IR spectroscopy. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(03)00281-3

文献信息

• New cyanine dyes derived from tetrazolo[5,1-a]isoindoles
  作者：Z.V Voitenko、T.V Yegorova、A.I Kysil'、C André、J.G Wolf

  DOI：10.1016/j.tet.2003.10.094

  日期：2004.1

  5,1-a]isoindoles and a new type of tetrazoloisoindole based monomethinecyanines were isolated. Their structure was confirmed by X-ray diffraction analysis. A mechanism of the formation of these new dyes is proposed. This reaction permit to introduce easily various alkyl, aryl or heteroaryl substituents on the central methine carbon.

  对1-甲基四唑并[5，1- a ]异吲哚与酰氯的酰化反应的研究产生了两个系列的衍生物。分离了5-酰基-1-甲基四唑[5,1- a ]异吲哚和一种新型的基于四唑异吲哚的单次甲基花菁。通过X射线衍射分析确认了它们的结构。提出了这些新染料的形成机理。该反应允许在中心次甲基碳上容易地引入各种烷基，芳基或杂芳基取代基。
• IR spectroscopic study of the reactivity of aromatic 5-acyltetrazoloisoindoles
  作者：Z.V. Voitenko、M.Th. Boisdon、T.V. Yegorova、A.I. Kysil'、J. Favrot、J.G. Wolf

  DOI：10.1016/s0022-2860(03)00281-3

  日期：2003.10

  An IR study of the 5-acyl tetrazoloisoindoles solvent sensitive bands permit to assign the bands associated to the valence mode of the C=O bond in the 1700-1500 cm(-1) area. This provides an explanation of the unusual stability of these newly synthesised compounds. Moreover, in air exposed solutions we observe the formation of unique degradation products. A mechanism for their formation and their probable structure was proposed with the help of IR spectroscopy. (C) 2003 Elsevier B.V. All rights reserved.